ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

C32H66O9Si3 — CID 10996015

IUPACethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H66O9Si3/c1-19-36-28(35)23(34)20-22(33)25-27(39-32(11,12)38-25)26(41-44(17,18)31(8,9)10)24(40-43(15,16)30(5,6)7)21-37-42(13,14)29(2,3)4/h22,24-27,33H,19-21H2,1-18H3/t22-,24+,25+,26+,27+/m0/s1
InChIKeyYYQSVVFHPCTYPM-QZAJBKBESA-N
MW679.13 g/mol
LogP7.19
Rot. Bonds14

About ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (PubChem CID 10996015) has the molecular formula C32H66O9Si3 and a molecular weight of 679.13 g/mol. Its IUPAC name is ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
PubChem CID10996015
Molecular FormulaC32H66O9Si3
Molecular Weight679.13 g/mol
Exact Mass678.40
IUPAC Nameethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCOC(=O)C(=O)C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H66O9Si3/c1-19-36-28(35)23(34)20-22(33)25-27(39-32(11,12)38-25)26(41-44(17,18)31(8,9)10)24(40-43(15,16)30(5,6)7)21-37-42(13,14)29(2,3)4/h22,24-27,33H,19-21H2,1-18H3/t22-,24+,25+,26+,27+/m0/s1
InChIKeyYYQSVVFHPCTYPM-QZAJBKBESA-N
XLogP7.19
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate with MolForge

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Related Compounds

[(2R)-2-[(1S)-1-hexadecanoyloxy-2-hydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate
CID 53950612
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolane-2-carboxylate
CID 14483580
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypentan-1-one
CID 21600674
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 102575499
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxy-5-triethylsilyloxypentanoate
CID 134971266
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 134971288
methyl (2R,3S,4S,5R)-3-butan-2-yloxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-5-triethylsilyloxypentanoate
CID 135012656
methyl (4S,5R)-5-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 139262747
methyl (4S,5R)-5-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypent-4-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 139262751
dimethyl (5R)-4-hydroxy-2,2-dimethyl-5-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932020

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The IUPAC name of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (CID 10996015) is ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The canonical SMILES for ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is CCOC(=O)C(=O)C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The InChIKey is YYQSVVFHPCTYPM-QZAJBKBESA-N. The full InChI is InChI=1S/C32H66O9Si3/c1-19-36-28(35)23(34)20-22(33)25-27(39-32(11,12)38-25)26(41-44(17,18)31(8,9)10)24(40-43(15,16)30(5,6)7)21-37-42(13,14)29(2,3)4/h22,24-27,33H,19-21H2,1-18H3/t22-,24+,25+,26+,27+/m0/s1.
What are the key properties of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate has a molecular weight of 679.13 g/mol, XLogP of 7.19, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 10996015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).